3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid

C7H9F3O4 — CID 126578090

IUPAC3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid
SMILESO=C(O)CCC1(C(F)(F)F)OCCO1
InChIInChI=1S/C7H9F3O4/c8-7(9,10)6(2-1-5(11)12)13-3-4-14-6/h1-4H2,(H,11,12)
InChIKeyAVDQCQRLEFGUHN-UHFFFAOYSA-N
MW214.14 g/mol
LogP1.16
Rot. Bonds3

About 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid

3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid (PubChem CID 126578090) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid
PubChem CID126578090
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid
SMILESO=C(O)CCC1(C(F)(F)F)OCCO1
InChIInChI=1S/C7H9F3O4/c8-7(9,10)6(2-1-5(11)12)13-3-4-14-6/h1-4H2,(H,11,12)
InChIKeyAVDQCQRLEFGUHN-UHFFFAOYSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-1,3-dioxolan-2-yl)propanoic Acid
CID 10931724
3-(1,3-Dioxolan-2-yl)-2,2-difluoropropanoic acid
CID 53712718
3-(1,3-Dioxolan-2-yl)-2,2,3-trifluoropropanoic acid
CID 54412667
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropanoic acid
CID 69401432
3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoic acid
CID 71170484
Ethyl 2,2-difluoro-3-(4-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 141282458
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid
CID 69402050
2-Fluoro-5,8-dioxaspiro[3.4]octane-2-carboxylic acid
CID 135396871
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)propanoic acid
CID 71349440
3-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2,3-13C3)propanoic acid
CID 10012250

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid (CID 126578090) is 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid is O=C(O)CCC1(C(F)(F)F)OCCO1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid?
The InChIKey is AVDQCQRLEFGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c8-7(9,10)6(2-1-5(11)12)13-3-4-14-6/h1-4H2,(H,11,12).
What are the key properties of 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid?
3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid has a molecular weight of 214.14 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]propanoic acid is sourced from PubChem (CID 126578090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).